Cas no 387398-41-6 (Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]-)
![Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]- structure](https://ossimg.kuujia.com/scimg/387500/387398-41-6x500.png)
387398-41-6 structure
Product Name:Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]-
CAS No:387398-41-6
MF:C16H9F3O2
MW:290.236675024033
CID:1490910
PubChem ID:23533988
Update Time:2025-04-21
Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]-
- 387398-41-6
- A849745
- JNOJWFKHMDLGQD-UHFFFAOYSA-N
- 4-(3-Trifluoromethyl-phenylethynyl)-benzoic acid
- 4-((3-(trifluoromethyl)phenyl)ethynyl)benzoic acid
-
- Inchi： 1S/C16H9F3O2/c17-16(18,19)14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(20)21/h1-3,6-10H,(H,20,21)
- InChI Key： JNOJWFKHMDLGQD-UHFFFAOYSA-N
- SMILES： FC(C1C=CC=C(C#CC2C=CC(C(=O)O)=CC=2)C=1)(F)F
Computed Properties
- Exact Mass: 290.05547
- Monoisotopic Mass: 290.05546401g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 3
- Complexity: 435
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.1
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
Benzoic acid, 4-[[3-(trifluoromethyl)phenyl]ethynyl]- Related Literature
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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5. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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